[2-(4-methoxyphenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

C15H14F3N3O4 — CID 135370900

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2c(C(F)(F)F)nn(C)c2N)cc1
InChIInChI=1S/C15H14F3N3O4/c1-21-13(19)11(12(20-21)15(16,17)18)14(23)25-7-10(22)8-3-5-9(24-2)6-4-8/h3-6H,7,19H2,1-2H3
InChIKeyJRBKLIARXBPXTJ-UHFFFAOYSA-N
MW357.29 g/mol
LogP2.07
Rot. Bonds5

About [2-(4-methoxyphenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate

[2-(4-methoxyphenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 135370900) has the molecular formula C15H14F3N3O4 and a molecular weight of 357.29 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID135370900
Molecular FormulaC15H14F3N3O4
Molecular Weight357.29 g/mol
Exact Mass357.09
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2c(C(F)(F)F)nn(C)c2N)cc1
InChIInChI=1S/C15H14F3N3O4/c1-21-13(19)11(12(20-21)15(16,17)18)14(23)25-7-10(22)8-3-5-9(24-2)6-4-8/h3-6H,7,19H2,1-2H3
InChIKeyJRBKLIARXBPXTJ-UHFFFAOYSA-N
XLogP2.07
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5-Amino-1,3-dimethylpyrazol-4-yl)-(2-methoxyphenyl)methanone
CID 14626658
Ethyl 3-ethyl-1-methyl-5-[[2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetyl]amino]pyrazole-4-carboxylate
CID 9891101
Methyl 1,5-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxylate
CID 68295716
[2-(2,4-Difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-propylpyrazole-4-carboxylate
CID 135370777
[2-(2-Fluoro-4-methoxyphenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-methylpyrazole-4-carboxylate
CID 135370786
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 135370810
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methoxyethyl)-3-methylpyrazole-4-carboxylate
CID 135370821
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-3-(methoxymethyl)-1-methylpyrazole-4-carboxylate
CID 135370865
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-cyclohexyl-3-methylpyrazole-4-carboxylate
CID 135371029
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-cyclopropyl-3-ethylpyrazole-4-carboxylate
CID 135371064
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-ethyl-3-(2-methylpropyl)pyrazole-4-carboxylate
CID 135371102
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-(oxan-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 135371114

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 135370900) is [2-(4-methoxyphenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is COc1ccc(C(=O)COC(=O)c2c(C(F)(F)F)nn(C)c2N)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is JRBKLIARXBPXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4/c1-21-13(19)11(12(20-21)15(16,17)18)14(23)25-7-10(22)8-3-5-9(24-2)6-4-8/h3-6H,7,19H2,1-2H3.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
[2-(4-methoxyphenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 357.29 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 135370900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).